Information card for entry 7718383

Structure parameters

• Formula: C13 H20 Cl2 Cu N4 O9
• Calculated formula: C13 H20 Cl2 Cu N4 O9
• Title of publication: Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site.
• Authors of publication: Gilbert, Ugo; Mu, Xiao; Lam, Yan Yu Sarah; De Leener, Gaël; Schoenauen, Martin; Bottin, Maëlle; Robeyns, Koen; Luhmer, Michel; Robiette, Raphaël; Singleton, Michael L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 6174 - 6187
• a: 29.258 ± 0.002 Å
• b: 7.1874 ± 0.0003 Å
• c: 19.1948 ± 0.0019 Å
• α: 90°
• β: 99.36 ± 0.01°
• γ: 90°
• Cell volume: 3982.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No